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Updated: Dec 25, 2025
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Protocol for the Synthesis of Ortho-trifluoromethoxylated Aniline Derivatives
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From Neutral Aniline to Aniline Trication: A Computational and Experimental Study
G L Gutsev1, H A López Peña2, S L McPherson2
1Department of Physics, Florida A&M University, Tallahassee, Florida 32307, United States.
The Journal of Physical Chemistry. A
|April 3, 2020
Summary
This study explores aniline
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Spectroscopy
Background:
- Aniline and its charged ions are crucial in chemical research.
- Understanding their structural and energetic properties is key.
Purpose of the Study:
- Investigate the geometrical structures and properties of neutral and charged aniline.
- Determine dissociation pathways and fragmentation mechanisms.
- Analyze stability and reactivity of aniline ions.
Main Methods:
- Density functional theory (DFT) computations.
- Generalized gradient approximation (GGA) for electronic structure.
- Photoionization mass spectrometry (PIMS) with femtosecond laser pulses.
Main Results:
- Multiple isomers exist for each charge state of aniline.
- Dication and trication exhibit altered topologies (C5NH5-CH2).
- NH2/NH2+ dissociation occurs without energy barriers; NH/NH+ dissociation involves transition states.
- Dication and trication show high stability against fragmentation.
- Coulomb explosion drives NH+/NH2+ formation.
Conclusions:
- Aniline dication and trication possess unique structures and enhanced stability.
- Dissociation mechanisms vary significantly with charge state.
- Experimental PIMS data supports computational findings on ion stability and fragmentation.
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